Drawing Bayesian networks, graphical models, tensors, technical frameworks, and illustrations in LaTeX.

Set of scripts to facilitate easy calculations of threshold displacement energies for materials in VASP/LAMMPS using ab initio/classical molecular dynamics.

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)

Grok open release

"GraphEdit: Large Language Models for Graph Structure Learning"

Visual Studio Code

A widget to visualize and edit atomic structures in Jupyter Notebook

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.

Pytorch implementation of the Graph Attention Network model by Veličković et. al (2017, https://arxiv.org/abs/1710.10903)

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

The Persistence of Vision Raytracer (POV-Ray)

Analysis of quantum chemical interactions in molecules and solids.

Atomistic simulator for magnetic materials

Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics

High-Performance Symbolic Regression in Python and Julia

SLME implementation in Fortran90

Wannier & vASP Postprocessing module

Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop

Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.

Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"

Python package for calculating thermodynamic potentials from first-principles calculations

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization

Collective atomic modulation analysis with irreducible space-group representation

Useful tools integrated for VASP/Wannier90 interface

Tutorial for Topological Matter School - 2023

An evaluation framework for machine learning models simulating high-throughput materials discovery.

Tool for extracting MSD, calculating activation energy, conductivities and diffusivities from XDATCARs